N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase编号: 512817
• 分子式: C19H27FN6O
• 平均质量: 374.4556832
• 单一同位素质量: 374.22303773
• SMILES: n1nn(cn1)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCn1cnnn1)C
• InChI: InChI=1S/C19H27FN6O/c1-24(19(27)9-13-26-15-21-22-23-26)14-17-7-11-25(12-8-17)10-6-16-2-4-18(20)5-3-16/h2-5,15,17H,6-14H2,1H3
• InChIKey: ZTJRLEGHZZBSLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-3-(1,2,3,4-tetrazol-1-yl)propanamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-3-(1H-tetrazol-1-yl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8211237
• LogD (pH = 7.4): -0.20301935
• Log P: 1.3513604
• 摩尔折射率: 115.7873 cm^3
• 极化性: 38.705883 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.17
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8